(3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one

C17H28N4O4S — CID 25285785

IUPAC(3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCOCCn1c(CN2CCN(C)C(=O)[C@@H]2C)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C17H28N4O4S/c1-13-16(22)19(2)6-7-20(13)11-15-10-18-17(21(15)8-9-25-3)26(23,24)12-14-4-5-14/h10,13-14H,4-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyHOKFLZQGQYNKKJ-ZDUSSCGKSA-N
MW384.50 g/mol
LogP0.38
Rot. Bonds8

About (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one

(3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one (PubChem CID 25285785) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
PubChem CID25285785
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
SMILESCOCCn1c(CN2CCN(C)C(=O)[C@@H]2C)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C17H28N4O4S/c1-13-16(22)19(2)6-7-20(13)11-15-10-18-17(21(15)8-9-25-3)26(23,24)12-14-4-5-14/h10,13-14H,4-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyHOKFLZQGQYNKKJ-ZDUSSCGKSA-N
XLogP0.38
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one with MolForge

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Related Compounds

Sdccgsbi-0117255.P001
CID 42529828
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
CID 45173309
(2R*,6S*)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 25286851
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine
CID 28330773
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 28357901
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28374132
N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28392374
2-(4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide
CID 28666213
ethyl 4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28732182
(3S)-1-isobutyl-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-2-piperazinone
CID 42098285
N-ethyl-N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-methyl-2-propen-1-amine
CID 42288893

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one (CID 25285785) is (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one is COCCn1c(CN2CCN(C)C(=O)[C@@H]2C)cnc1S(=O)(=O)CC1CC1.
What is the InChIKey of (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is HOKFLZQGQYNKKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-13-16(22)19(2)6-7-20(13)11-15-10-18-17(21(15)8-9-25-3)26(23,24)12-14-4-5-14/h10,13-14H,4-9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one?
(3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one has a molecular weight of 384.50 g/mol, XLogP of 0.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 25285785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).